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Quantum point defects in 2D materials: The QPOD database
Fabian Bertoldo, Sajid Ali, Simone Manti +1
Atomically thin two-dimensional (2D) materials are ideal hosts of quantum defects as they offer easier control, manipulation and read-out of defect states compared to bulk systems.…
Spread balanced Wannier functions: Robust and automatable orbital localization
Pietro F. Fontana, Ask H. Larsen, Thomas Olsen +1
We introduce a new type of Wannier functions (WFs) obtained by minimizing the conventional spread functional with a penalty term proportional to the variance of the spread distribu…
Atomic Simulation Recipes -- a Python framework and library for automated workflows
Morten Gjerding, Thorbjørn Skovhus, Asbjørn Rasmussen +4
The Atomic Simulation Recipes (ASR) is an open source Python framework for working with atomistic materials simulations in an efficient and sustainable way that is ideally suited f…
Combining density functional theory with macroscopic QED for quantum light-matter interactions in 2D materials
Mark Kamper Svendsen, Yaniv Kurman, Peter Schmidt +3
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously a…
Recent Progress of the Computational 2D Materials Database (C2DB)
M. N. Gjerding, A. Taghizadeh, A. Rasmussen +13
The C2DB is a highly curated open database organizing a wealth of computed properties for more than 4000 atomically thin two-dimensional (2D) materials. Here we report on new mater…